ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C18H19NO5S — CID 4714723

IUPACethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C18H19NO5S/c1-3-23-18(20)17-12-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3
InChIKeyPNCDTLTVXIKNMT-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.51
Rot. Bonds4

About ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 4714723) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID4714723
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Nameethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C18H19NO5S/c1-3-23-18(20)17-12-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3
InChIKeyPNCDTLTVXIKNMT-UHFFFAOYSA-N
XLogP2.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 4714723) is ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is PNCDTLTVXIKNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-23-18(20)17-12-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h4-11,17H,3,12H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 4714723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).